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129011-02-5 | Benzamide, 5-(aminosulfonyl)-N-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-2-methoxy-, methanesulfonate (1:1)
CAS No: 129011-02-5 Catalog No: AG000YS2 MDL No:
Product Description
Catalog Number:
AG000YS2
Chemical Name:
Benzamide, 5-(aminosulfonyl)-N-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-2-methoxy-, methanesulfonate (1:1)
CAS Number:
129011-02-5
Molecular Formula:
C22H31ClN4O7S2
Molecular Weight:
563.0871
IUPAC Name:
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxy-5-sulfamoylbenzamide;methanesulfonic acid
InChI:
InChI=1S/C21H27ClN4O4S.CH4O3S/c1-30-20-7-6-18(31(23,28)29)15-19(20)21(27)24-8-3-9-25-10-12-26(13-11-25)17-5-2-4-16(22)14-17;1-5(2,3)4/h2,4-7,14-15H,3,8-13H2,1H3,(H,24,27)(H2,23,28,29);1H3,(H,2,3,4)
InChI Key:
ORVQCUUJAYMSFS-UHFFFAOYSA-N
SMILES:
CS(=O)(=O)O.COc1ccc(cc1C(=O)NCCCN1CCN(CC1)c1cccc(c1)Cl)S(=O)(=O)N
Properties
Complexity:
774
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
562.132g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
563.081g/mol
Monoisotopic Mass:
562.132g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
176A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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